-
tert-butyl 3-(2-{[(tert-butoxy)carbonyl]amino}-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido)propanoate
-
ChemBase ID:
163224
-
Molecular Formular:
C30H48N4O11S
-
Molecular Mass:
672.78732
-
Monoisotopic Mass:
672.30402938
-
SMILES and InChIs
SMILES:
N(CCOCCOCCOCCOc1cccc(c1)C(=O)NS)C(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
Canonical SMILES:
SNC(=O)c1cccc(c1)OCCOCCOCCOCCNC(=O)C(C(=O)NCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C30H48N4O11S/c1-29(2,3)44-23(35)10-11-31-26(37)24(33-28(39)45-30(4,5)6)27(38)32-12-13-40-14-15-41-16-17-42-18-19-43-22-9-7-8-21(20-22)25(36)34-46/h7-9,20,24,46H,10-19H2,1-6H3,(H,31,37)(H,32,38)(H,33,39)(H,34,36)
InChIKey:
GYNKDJOZCMTLDR-UHFFFAOYSA-N
-
Cite this record
CBID:163224 http://www.chembase.cn/molecule-163224.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
tert-butyl 3-(2-{[(tert-butoxy)carbonyl]amino}-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido)propanoate
|
|
|
IUPAC Traditional name
|
tert-butyl 3-{2-[(tert-butoxycarbonyl)amino]-2-({1-[3-(sulfanylcarbamoyl)phenyl]-1,4,7,10-tetraoxadodecan-12-yl}carbamoyl)acetamido}propanoate
|
|
|
Synonyms
|
6-[[(1,1-Dimethylethoxy)carbonyl]amino]-19-[3-[(mercaptoamino)carbonyl]phenoxy]-5,7-dioxo-11,14,17-trioxa-4,8-diazanonadecanoic Acid 1,1-Dimethylethyl Ester
|
tert-Butyl 14-(N-Boc-amino)-1-[3-(mercaptocarbamoyl)phenoxy]-13,15-dioxo-3,6,9-trioxa- 12,16-diazanonadecan-19-oate
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.337076
|
H Acceptors
|
9
|
H Donor
|
5
|
LogD (pH = 5.5)
|
1.1834191
|
LogD (pH = 7.4)
|
1.1834147
|
Log P
|
1.1834192
|
Molar Refractivity
|
168.1699 cm3
|
Polarizability
|
66.62511 Å3
|
Polar Surface Area
|
188.85 Å2
|
Rotatable Bonds
|
24
|
Lipinski's Rule of Five
|
false
|
PATENTS
PATENTS
PubChem Patent
Google Patent